About 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol
8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol (PubChem CID 89396557) has the molecular formula C74H65NOSSi2
and a molecular weight of 1072.58 g/mol. Its IUPAC name is 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol.
Molecular Properties
| Compound Name | 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol |
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| PubChem CID | 89396557 |
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| Molecular Formula | C74H65NOSSi2 |
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| Molecular Weight | 1072.58 g/mol |
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| Exact Mass | 1071.43 |
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| IUPAC Name | 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol |
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| SMILES | SCCCCCCCCOc1ccccc1-n1c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2c2cc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc21 |
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| InChI | InChI=1S/C74H65NOSSi2/c77-54-26-4-2-1-3-25-53-76-74-40-24-23-39-73(74)75-71-51-45-59(57-41-47-67(48-42-57)78(61-27-11-5-12-28-61,62-29-13-6-14-30-62)63-31-15-7-16-32-63)55-69(71)70-56-60(46-52-72(70)75)58-43-49-68(50-44-58)79(64-33-17-8-18-34-64,65-35-19-9-20-36-65)66-37-21-10-22-38-66/h5-24,27-52,55-56,77H,1-4,25-26,53-54H2 |
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| InChIKey | BJMDPDUTSAZIEK-UHFFFAOYSA-N |
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| XLogP | 13.52 |
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| TPSA | 14.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 79 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1072.58 |
| LogP ≤ 5 | 13.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol?
The IUPAC name of 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol (CID 89396557) is 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol.
What is the SMILES notation for 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol?
The canonical SMILES for 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol is SCCCCCCCCOc1ccccc1-n1c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2c2cc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc21.
What is the InChIKey of 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol?
The InChIKey is BJMDPDUTSAZIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H65NOSSi2/c77-54-26-4-2-1-3-25-53-76-74-40-24-23-39-73(74)75-71-51-45-59(57-41-47-67(48-42-57)78(61-27-11-5-12-28-61,62-29-13-6-14-30-62)63-31-15-7-16-32-63)55-69(71)70-56-60(46-52-72(70)75)58-43-49-68(50-44-58)79(64-33-17-8-18-34-64,65-35-19-9-20-36-65)66-37-21-10-22-38-66/h5-24,27-52,55-56,77H,1-4,25-26,53-54H2.
What are the key properties of 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol?
8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol has a molecular weight of 1072.58 g/mol, XLogP of 13.52, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol is sourced from PubChem (CID 89396557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).